N-[(2R)-1-oxidanylidene-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[(2R)-1-oxidanylidene-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[(1R)-1-methyl-2-oxo-2-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[(2R)-1-oxo-1-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]propan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[(2R)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[(1R)-2-keto-1-methyl-2-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C22H29N4O5S+ MolecularWeight: 461.55446

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=NC=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C[C@H](C(=O)N1CC[NH+](CC1)CC2=CC=NC=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C22H28N4O5S/c1-17(22(27)26-11-9-25(10-12-26)16-18-5-7-23-8-6-18)24-32(28,29)19-3-4-20-21(15-19)31-14-2-13-30-20/h3-8,15,17,24H,2,9-14,16H2,1H3/p+1/t17-/m1/s1